REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cyd_1_I DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVET YAILGFVISF DATA SEQUENCE LLVLNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.420 176.300 0.200 0.000 1.140 1 M CA 0.000 55.387 55.300 0.146 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 M N 1.841 121.531 119.600 0.150 0.000 2.159 2 M HA -0.060 4.417 4.480 -0.006 0.000 0.263 2 M C 1.607 177.986 176.300 0.132 0.000 1.063 2 M CA 2.397 57.789 55.300 0.153 0.000 1.110 2 M CB -0.816 31.857 32.600 0.122 0.000 1.374 2 M HN 0.586 nan 8.290 nan 0.000 0.411 3 D N -1.606 118.867 120.400 0.121 0.000 2.117 3 D HA -0.215 4.421 4.640 -0.006 0.000 0.198 3 D C 1.925 178.300 176.300 0.125 0.000 0.982 3 D CA 1.167 55.228 54.000 0.102 0.000 0.828 3 D CB -0.139 40.715 40.800 0.089 0.000 0.967 3 D HN 0.496 nan 8.370 nan 0.000 0.464 4 Y N 1.625 121.946 120.300 0.035 0.000 2.145 4 Y HA -0.155 4.392 4.550 -0.006 0.000 0.286 4 Y C 2.301 178.222 175.900 0.034 0.000 1.145 4 Y CA 1.352 59.468 58.100 0.028 0.000 1.148 4 Y CB -0.604 37.868 38.460 0.019 0.000 0.981 4 Y HN -0.091 nan 8.280 nan 0.000 0.507 5 L N -0.130 121.050 121.223 -0.072 0.000 2.043 5 L HA -0.272 4.064 4.340 -0.006 0.000 0.212 5 L C 2.480 179.292 176.870 -0.097 0.000 1.075 5 L CA 1.748 56.501 54.840 -0.145 0.000 0.752 5 L CB -0.660 41.438 42.059 0.065 0.000 0.891 5 L HN 0.304 nan 8.230 nan 0.000 0.432 6 I N -0.329 120.233 120.570 -0.013 0.000 2.226 6 I HA -0.268 3.898 4.170 -0.006 0.000 0.245 6 I C 2.465 178.553 176.117 -0.048 0.000 1.100 6 I CA 1.994 63.292 61.300 -0.004 0.000 1.374 6 I CB -0.456 37.556 38.000 0.020 0.000 1.057 6 I HN 0.412 nan 8.210 nan 0.000 0.413 7 T N -2.758 111.750 114.554 -0.076 0.000 3.065 7 T HA 0.074 4.420 4.350 -0.006 0.000 0.252 7 T C 1.179 175.809 174.700 -0.117 0.000 1.099 7 T CA 0.259 62.319 62.100 -0.067 0.000 1.063 7 T CB 0.217 69.072 68.868 -0.022 0.000 0.948 7 T HN 0.181 nan 8.240 nan 0.000 0.506 8 Q N 1.300 120.955 119.800 -0.241 0.000 2.129 8 Q HA 0.331 4.668 4.340 -0.006 0.000 0.274 8 Q C -0.027 175.823 176.000 -0.248 0.000 0.854 8 Q CA -0.204 55.428 55.803 -0.286 0.000 1.123 8 Q CB -0.124 28.280 28.738 -0.557 0.000 1.226 8 Q HN 0.644 nan 8.270 nan 0.000 0.454 9 N N 0.311 118.916 118.700 -0.158 0.000 2.780 9 N HA -0.164 4.573 4.740 -0.006 0.000 0.248 9 N C 0.538 175.982 175.510 -0.110 0.000 1.102 9 N CA 0.523 53.513 53.050 -0.101 0.000 0.697 9 N CB -0.617 37.826 38.487 -0.073 0.000 1.028 9 N HN 0.509 nan 8.380 nan 0.000 0.554 10 G N -0.676 108.039 108.800 -0.143 0.000 2.920 10 G HA2 0.144 4.100 3.960 -0.006 0.000 0.208 10 G HA3 0.144 4.100 3.960 -0.006 0.000 0.208 10 G C 1.397 176.281 174.900 -0.027 0.000 1.159 10 G CA 0.867 45.894 45.100 -0.123 0.000 0.784 10 G HN 0.420 nan 8.290 nan 0.000 0.535 11 G N 2.039 110.876 108.800 0.062 0.000 2.469 11 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.220 11 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.220 11 G C 1.869 176.867 174.900 0.162 0.000 1.136 11 G CA 1.327 46.544 45.100 0.194 0.000 0.759 11 G HN 0.575 nan 8.290 nan 0.000 0.562 12 M N 0.200 119.828 119.600 0.047 0.000 2.144 12 M HA -0.081 4.396 4.480 -0.006 0.000 0.260 12 M C 2.273 178.556 176.300 -0.030 0.000 1.067 12 M CA 1.786 57.090 55.300 0.006 0.000 1.095 12 M CB -0.938 31.644 32.600 -0.031 0.000 1.365 12 M HN 0.016 nan 8.290 nan 0.000 0.406 13 V N 0.773 120.613 119.914 -0.123 0.000 2.392 13 V HA -0.252 3.864 4.120 -0.006 0.000 0.249 13 V C 2.232 178.169 176.094 -0.262 0.000 1.059 13 V CA 2.086 64.239 62.300 -0.247 0.000 1.051 13 V CB -1.184 30.406 31.823 -0.388 0.000 0.658 13 V HN 0.457 nan 8.190 nan 0.000 0.455 14 F N 0.557 120.540 119.950 0.054 0.000 2.259 14 F HA 0.006 4.529 4.527 -0.006 0.000 0.298 14 F C 2.442 178.295 175.800 0.088 0.000 1.088 14 F CA 1.035 59.081 58.000 0.076 0.000 1.358 14 F CB -0.641 38.409 39.000 0.083 0.000 1.040 14 F HN 0.091 nan 8.300 nan 0.000 0.505 15 A N -0.033 122.915 122.820 0.214 0.000 1.930 15 A HA -0.080 4.237 4.320 -0.006 0.000 0.217 15 A C 2.283 179.868 177.584 0.003 0.000 1.175 15 A CA 1.572 53.654 52.037 0.076 0.000 0.627 15 A CB -1.070 17.877 19.000 -0.087 0.000 0.815 15 A HN 0.172 nan 8.150 nan 0.000 0.443 16 V N 0.147 120.064 119.914 0.005 0.000 2.307 16 V HA -0.232 3.885 4.120 -0.006 0.000 0.245 16 V C 2.527 178.642 176.094 0.035 0.000 1.045 16 V CA 1.793 64.096 62.300 0.004 0.000 1.024 16 V CB -0.774 31.043 31.823 -0.010 0.000 0.651 16 V HN 0.566 nan 8.190 nan 0.000 0.449 17 L N 0.091 121.349 121.223 0.058 0.000 2.079 17 L HA -0.204 4.132 4.340 -0.006 0.000 0.210 17 L C 2.738 179.693 176.870 0.141 0.000 1.081 17 L CA 1.504 56.406 54.840 0.104 0.000 0.752 17 L CB -0.788 41.355 42.059 0.141 0.000 0.896 17 L HN 0.393 nan 8.230 nan 0.000 0.433 18 A N -0.031 122.880 122.820 0.151 0.000 1.883 18 A HA -0.263 4.053 4.320 -0.006 0.000 0.217 18 A C 2.293 179.944 177.584 0.112 0.000 1.186 18 A CA 1.951 54.083 52.037 0.158 0.000 0.624 18 A CB -0.481 18.629 19.000 0.183 0.000 0.822 18 A HN 0.337 nan 8.150 nan 0.000 0.444 19 M N -0.623 119.013 119.600 0.060 0.000 2.086 19 M HA -0.157 4.320 4.480 -0.006 0.000 0.261 19 M C 2.565 178.895 176.300 0.050 0.000 1.067 19 M CA 1.505 56.826 55.300 0.035 0.000 1.116 19 M CB -0.474 32.128 32.600 0.002 0.000 1.348 19 M HN 0.487 nan 8.290 nan 0.000 0.407 20 A N -0.018 122.833 122.820 0.052 0.000 1.908 20 A HA -0.162 4.154 4.320 -0.006 0.000 0.218 20 A C 2.197 179.818 177.584 0.062 0.000 1.181 20 A CA 2.324 54.385 52.037 0.040 0.000 0.627 20 A CB -1.193 17.828 19.000 0.036 0.000 0.818 20 A HN 0.481 nan 8.150 nan 0.000 0.445 21 T N 0.350 114.989 114.554 0.142 0.000 2.674 21 T HA -0.021 4.326 4.350 -0.006 0.000 0.265 21 T C 2.275 177.102 174.700 0.211 0.000 1.039 21 T CA 1.699 63.953 62.100 0.258 0.000 1.150 21 T CB -0.587 68.459 68.868 0.297 0.000 0.864 21 T HN 0.621 nan 8.240 nan 0.000 0.427 22 A N 1.449 124.361 122.820 0.153 0.000 1.917 22 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 22 A C 2.546 180.205 177.584 0.126 0.000 1.182 22 A CA 2.379 54.501 52.037 0.142 0.000 0.633 22 A CB -1.331 17.753 19.000 0.140 0.000 0.819 22 A HN 0.519 nan 8.150 nan 0.000 0.448 23 T N 0.064 114.673 114.554 0.093 0.000 2.698 23 T HA -0.026 4.321 4.350 -0.006 0.000 0.260 23 T C 1.863 176.564 174.700 0.002 0.000 1.044 23 T CA 1.361 63.510 62.100 0.082 0.000 1.149 23 T CB -0.422 68.493 68.868 0.079 0.000 0.864 23 T HN 0.396 nan 8.240 nan 0.000 0.419 24 I N 0.359 120.870 120.570 -0.098 0.000 2.091 24 I HA -0.195 3.972 4.170 -0.006 0.000 0.239 24 I C 2.130 178.033 176.117 -0.356 0.000 1.061 24 I CA 1.779 62.898 61.300 -0.302 0.000 1.317 24 I CB -0.451 37.227 38.000 -0.536 0.000 1.031 24 I HN 0.161 nan 8.210 nan 0.000 0.401 25 F N 0.691 120.561 119.950 -0.135 0.000 2.206 25 F HA -0.192 4.332 4.527 -0.006 0.000 0.298 25 F C 2.934 178.648 175.800 -0.144 0.000 1.090 25 F CA 1.383 59.251 58.000 -0.220 0.000 1.323 25 F CB -0.712 37.965 39.000 -0.539 0.000 1.028 25 F HN 0.128 nan 8.300 nan 0.000 0.492 26 S N -0.061 115.685 115.700 0.076 0.000 2.383 26 S HA -0.071 4.396 4.470 -0.006 0.000 0.227 26 S C 2.359 176.981 174.600 0.037 0.000 1.026 26 S CA 1.031 59.282 58.200 0.085 0.000 0.981 26 S CB -1.342 61.943 63.200 0.142 0.000 0.818 26 S HN 0.337 nan 8.310 nan 0.000 0.472 27 G N 1.904 110.707 108.800 0.006 0.000 2.418 27 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.217 27 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.217 27 G C 1.427 176.300 174.900 -0.045 0.000 1.158 27 G CA 0.932 46.017 45.100 -0.025 0.000 0.771 27 G HN 0.560 nan 8.290 nan 0.000 0.545 28 I N 1.269 121.799 120.570 -0.066 0.000 2.226 28 I HA -0.095 4.072 4.170 -0.006 0.000 0.245 28 I C 3.086 179.180 176.117 -0.039 0.000 1.100 28 I CA 0.974 62.236 61.300 -0.063 0.000 1.374 28 I CB -0.442 37.510 38.000 -0.080 0.000 1.057 28 I HN 0.248 nan 8.210 nan 0.000 0.413 29 G N -0.123 108.663 108.800 -0.023 0.000 2.446 29 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.217 29 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.217 29 G C 1.779 176.675 174.900 -0.005 0.000 1.168 29 G CA 1.097 46.189 45.100 -0.013 0.000 0.771 29 G HN 0.346 nan 8.290 nan 0.000 0.551 30 S N 0.818 116.512 115.700 -0.009 0.000 2.368 30 S HA 0.059 4.526 4.470 -0.006 0.000 0.224 30 S C 2.820 177.402 174.600 -0.029 0.000 1.029 30 S CA 1.137 59.324 58.200 -0.023 0.000 0.988 30 S CB -0.396 62.779 63.200 -0.041 0.000 0.838 30 S HN 0.595 nan 8.310 nan 0.000 0.462 31 A N 1.723 124.523 122.820 -0.034 0.000 1.883 31 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 31 A C 2.057 179.626 177.584 -0.025 0.000 1.186 31 A CA 1.717 53.734 52.037 -0.034 0.000 0.624 31 A CB -0.479 18.497 19.000 -0.040 0.000 0.822 31 A HN 0.440 nan 8.150 nan 0.000 0.444 32 K N -1.060 119.326 120.400 -0.023 0.000 2.001 32 K HA -0.070 4.246 4.320 -0.006 0.000 0.208 32 K C 2.220 178.816 176.600 -0.006 0.000 1.048 32 K CA 1.124 57.402 56.287 -0.015 0.000 0.932 32 K CB -0.503 31.986 32.500 -0.019 0.000 0.715 32 K HN 0.460 nan 8.250 nan 0.000 0.437 33 G N 0.749 109.547 108.800 -0.003 0.000 2.433 33 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.216 33 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.216 33 G C 1.565 176.464 174.900 -0.001 0.000 1.186 33 G CA 0.817 45.920 45.100 0.006 0.000 0.779 33 G HN 0.104 nan 8.290 nan 0.000 0.543 34 V N 1.627 121.534 119.914 -0.012 0.000 2.407 34 V HA -0.080 4.036 4.120 -0.006 0.000 0.248 34 V C 3.115 179.201 176.094 -0.012 0.000 1.055 34 V CA 1.985 64.274 62.300 -0.019 0.000 1.049 34 V CB -1.015 30.788 31.823 -0.033 0.000 0.662 34 V HN 0.450 nan 8.190 nan 0.000 0.455 35 G N -0.833 107.960 108.800 -0.011 0.000 2.421 35 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.216 35 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.216 35 G C 1.648 176.549 174.900 0.001 0.000 1.171 35 G CA 1.173 46.269 45.100 -0.006 0.000 0.775 35 G HN 0.443 nan 8.290 nan 0.000 0.543 36 M N 0.601 120.203 119.600 0.003 0.000 2.086 36 M HA -0.093 4.383 4.480 -0.006 0.000 0.261 36 M C 2.591 178.898 176.300 0.011 0.000 1.067 36 M CA 2.094 57.399 55.300 0.008 0.000 1.116 36 M CB -0.376 32.231 32.600 0.011 0.000 1.348 36 M HN 0.224 nan 8.290 nan 0.000 0.407 37 T N 0.211 114.771 114.554 0.009 0.000 2.708 37 T HA -0.085 4.261 4.350 -0.006 0.000 0.266 37 T C 1.693 176.399 174.700 0.010 0.000 1.037 37 T CA 1.492 63.598 62.100 0.009 0.000 1.146 37 T CB -1.053 67.817 68.868 0.004 0.000 0.865 37 T HN 0.695 nan 8.240 nan 0.000 0.435 38 G N 1.402 110.206 108.800 0.008 0.000 2.469 38 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.219 38 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.219 38 G C 1.439 176.354 174.900 0.024 0.000 1.150 38 G CA 0.968 46.078 45.100 0.017 0.000 0.763 38 G HN 0.540 nan 8.290 nan 0.000 0.561 39 E N 0.509 120.719 120.200 0.018 0.000 2.058 39 E HA -0.097 4.249 4.350 -0.006 0.000 0.194 39 E C 2.968 179.581 176.600 0.022 0.000 0.997 39 E CA 0.935 57.346 56.400 0.018 0.000 0.801 39 E CB -0.245 29.463 29.700 0.013 0.000 0.746 39 E HN 0.422 nan 8.360 nan 0.000 0.450 40 A N 1.441 124.274 122.820 0.021 0.000 1.902 40 A HA -0.121 4.196 4.320 -0.006 0.000 0.217 40 A C 2.396 179.999 177.584 0.031 0.000 1.181 40 A CA 1.737 53.788 52.037 0.024 0.000 0.623 40 A CB -0.693 18.320 19.000 0.022 0.000 0.818 40 A HN 0.299 nan 8.150 nan 0.000 0.443 41 A N -0.073 122.767 122.820 0.034 0.000 1.877 41 A HA 0.136 4.452 4.320 -0.006 0.000 0.216 41 A C 2.528 180.154 177.584 0.069 0.000 1.186 41 A CA 2.212 54.279 52.037 0.049 0.000 0.620 41 A CB -1.097 17.929 19.000 0.043 0.000 0.822 41 A HN 1.094 nan 8.150 nan 0.000 0.443 42 A N -0.119 122.738 122.820 0.061 0.000 1.908 42 A HA 0.115 4.431 4.320 -0.006 0.000 0.218 42 A C 2.522 180.129 177.584 0.039 0.000 1.181 42 A CA 2.269 54.338 52.037 0.053 0.000 0.627 42 A CB -1.084 17.939 19.000 0.039 0.000 0.818 42 A HN 1.108 nan 8.150 nan 0.000 0.445 43 A N -0.434 122.405 122.820 0.032 0.000 1.883 43 A HA -0.091 4.226 4.320 -0.006 0.000 0.217 43 A C 2.158 179.759 177.584 0.029 0.000 1.186 43 A CA 1.857 53.909 52.037 0.025 0.000 0.624 43 A CB -0.704 18.309 19.000 0.022 0.000 0.822 43 A HN 0.770 nan 8.150 nan 0.000 0.444 44 L N -0.123 121.122 121.223 0.037 0.000 2.046 44 L HA -0.123 4.214 4.340 -0.006 0.000 0.208 44 L C 2.398 179.295 176.870 0.045 0.000 1.077 44 L CA 2.853 57.717 54.840 0.040 0.000 0.747 44 L CB -1.100 40.987 42.059 0.046 0.000 0.896 44 L HN 0.375 nan 8.230 nan 0.000 0.432 45 T N -1.119 113.470 114.554 0.058 0.000 2.881 45 T HA -0.176 4.170 4.350 -0.006 0.000 0.270 45 T C 1.761 176.475 174.700 0.023 0.000 1.068 45 T CA 1.610 63.743 62.100 0.055 0.000 1.131 45 T CB -0.751 68.161 68.868 0.074 0.000 0.871 45 T HN 0.718 nan 8.240 nan 0.000 0.479 46 T N 0.510 115.075 114.554 0.019 0.000 2.881 46 T HA -0.105 4.242 4.350 -0.006 0.000 0.270 46 T C 2.121 176.826 174.700 0.007 0.000 1.068 46 T CA 1.585 63.689 62.100 0.008 0.000 1.131 46 T CB -0.331 68.541 68.868 0.008 0.000 0.871 46 T HN 0.517 nan 8.240 nan 0.000 0.479 47 S N 0.088 115.797 115.700 0.014 0.000 2.564 47 S HA 0.242 4.708 4.470 -0.006 0.000 0.231 47 S C 0.887 175.497 174.600 0.016 0.000 1.067 47 S CA -0.639 57.569 58.200 0.013 0.000 0.908 47 S CB 0.020 63.228 63.200 0.014 0.000 0.809 47 S HN 0.569 nan 8.310 nan 0.000 0.491 48 Q N 1.860 121.675 119.800 0.024 0.000 3.064 48 Q HA 0.369 4.705 4.340 -0.006 0.000 0.258 48 Q C -2.411 173.615 176.000 0.044 0.000 0.972 48 Q CA -1.837 53.984 55.803 0.030 0.000 0.761 48 Q CB 1.975 30.733 28.738 0.033 0.000 1.281 48 Q HN 0.369 nan 8.270 nan 0.000 0.455 49 P HA -0.148 nan 4.420 nan 0.000 0.241 49 P C 0.748 178.093 177.300 0.074 0.000 1.191 49 P CA 0.822 63.948 63.100 0.043 0.000 0.771 49 P CB 0.410 32.102 31.700 -0.013 0.000 0.929 50 E N 1.330 121.565 120.200 0.059 0.000 2.511 50 E HA -0.103 4.244 4.350 -0.006 0.000 0.196 50 E C 0.725 177.374 176.600 0.082 0.000 1.066 50 E CA 0.597 57.035 56.400 0.063 0.000 0.871 50 E CB -0.329 29.393 29.700 0.036 0.000 0.863 50 E HN 0.262 nan 8.360 nan 0.000 0.520 51 K N -0.017 120.442 120.400 0.099 0.000 2.399 51 K HA 0.140 4.456 4.320 -0.006 0.000 0.204 51 K C 0.925 177.587 176.600 0.104 0.000 1.023 51 K CA -0.372 55.963 56.287 0.079 0.000 1.127 51 K CB -0.068 32.465 32.500 0.056 0.000 0.856 51 K HN -0.025 nan 8.250 nan 0.000 0.514 52 F N 1.730 121.677 119.950 -0.004 0.000 2.095 52 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 52 F C 2.024 177.820 175.800 -0.008 0.000 1.104 52 F CA 2.000 59.996 58.000 -0.006 0.000 1.232 52 F CB -0.615 38.380 39.000 -0.007 0.000 0.987 52 F HN 0.072 nan 8.300 nan 0.000 0.475 53 G N -0.222 108.471 108.800 -0.177 0.000 2.442 53 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.219 53 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.219 53 G C 1.491 176.255 174.900 -0.227 0.000 1.141 53 G CA 0.797 45.733 45.100 -0.273 0.000 0.763 53 G HN 0.391 nan 8.290 nan 0.000 0.554 54 Q N 0.418 120.141 119.800 -0.129 0.000 2.083 54 Q HA 0.041 4.377 4.340 -0.006 0.000 0.198 54 Q C 3.018 178.952 176.000 -0.109 0.000 0.969 54 Q CA 1.308 57.056 55.803 -0.093 0.000 0.838 54 Q CB -0.685 28.028 28.738 -0.041 0.000 0.900 54 Q HN 0.447 nan 8.270 nan 0.000 0.436 55 A N 1.027 123.777 122.820 -0.117 0.000 1.902 55 A HA -0.170 4.146 4.320 -0.006 0.000 0.217 55 A C 2.135 179.619 177.584 -0.167 0.000 1.181 55 A CA 1.253 53.231 52.037 -0.098 0.000 0.623 55 A CB -0.624 18.354 19.000 -0.038 0.000 0.818 55 A HN 0.297 nan 8.150 nan 0.000 0.443 56 L N -0.065 120.956 121.223 -0.337 0.000 2.046 56 L HA -0.095 4.241 4.340 -0.006 0.000 0.208 56 L C 2.271 179.017 176.870 -0.207 0.000 1.077 56 L CA 1.625 56.251 54.840 -0.357 0.000 0.747 56 L CB -0.555 41.122 42.059 -0.637 0.000 0.896 56 L HN 0.445 nan 8.230 nan 0.000 0.432 57 I N -1.220 119.242 120.570 -0.180 0.000 2.208 57 I HA -0.360 3.806 4.170 -0.006 0.000 0.245 57 I C 2.376 178.444 176.117 -0.082 0.000 1.097 57 I CA 1.346 62.576 61.300 -0.116 0.000 1.363 57 I CB -0.299 37.644 38.000 -0.096 0.000 1.051 57 I HN 0.242 nan 8.210 nan 0.000 0.413 58 L N -0.095 121.085 121.223 -0.071 0.000 2.046 58 L HA -0.260 4.076 4.340 -0.006 0.000 0.208 58 L C 2.659 179.507 176.870 -0.036 0.000 1.077 58 L CA 1.392 56.210 54.840 -0.037 0.000 0.747 58 L CB -0.552 41.495 42.059 -0.018 0.000 0.896 58 L HN 0.358 nan 8.230 nan 0.000 0.432 59 Q N 0.161 119.928 119.800 -0.055 0.000 2.224 59 Q HA -0.178 4.158 4.340 -0.006 0.000 0.203 59 Q C 2.236 178.204 176.000 -0.052 0.000 0.970 59 Q CA 1.105 56.880 55.803 -0.047 0.000 0.865 59 Q CB 0.082 28.789 28.738 -0.051 0.000 0.922 59 Q HN 0.562 nan 8.270 nan 0.000 0.445 60 L N -0.034 121.148 121.223 -0.068 0.000 2.240 60 L HA -0.148 4.188 4.340 -0.006 0.000 0.211 60 L C 2.035 178.866 176.870 -0.066 0.000 1.106 60 L CA -0.031 54.765 54.840 -0.074 0.000 0.793 60 L CB -0.274 41.733 42.059 -0.086 0.000 0.927 60 L HN 0.246 nan 8.230 nan 0.000 0.446 61 L N 0.707 121.903 121.223 -0.046 0.000 1.990 61 L HA -0.159 4.178 4.340 -0.006 0.000 0.213 61 L C -0.300 176.556 176.870 -0.024 0.000 1.072 61 L CA 2.315 57.138 54.840 -0.029 0.000 0.755 61 L CB -2.159 39.898 42.059 -0.003 0.000 0.889 61 L HN 0.194 nan 8.230 nan 0.000 0.432 62 P HA -0.001 nan 4.420 nan 0.000 0.242 62 P C 1.364 178.642 177.300 -0.038 0.000 1.197 62 P CA 1.050 64.147 63.100 -0.004 0.000 0.765 62 P CB -0.221 31.483 31.700 0.007 0.000 0.936 63 G N -0.156 108.602 108.800 -0.070 0.000 2.712 63 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.212 63 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.212 63 G C 1.334 176.133 174.900 -0.168 0.000 1.142 63 G CA 0.927 45.967 45.100 -0.101 0.000 0.789 63 G HN 0.336 nan 8.290 nan 0.000 0.535 64 T N -1.502 112.920 114.554 -0.219 0.000 2.942 64 T HA -0.048 4.299 4.350 -0.006 0.000 0.265 64 T C 2.178 176.493 174.700 -0.642 0.000 1.062 64 T CA 1.157 62.977 62.100 -0.466 0.000 1.139 64 T CB -0.115 68.462 68.868 -0.487 0.000 0.883 64 T HN 0.206 nan 8.240 nan 0.000 0.468 65 Q N 1.665 121.316 119.800 -0.249 0.000 2.062 65 Q HA 0.029 4.365 4.340 -0.006 0.000 0.209 65 Q C 2.649 178.650 176.000 0.001 0.000 0.996 65 Q CA 2.211 58.013 55.803 -0.003 0.000 0.859 65 Q CB -1.197 27.594 28.738 0.089 0.000 0.920 65 Q HN 0.692 nan 8.270 nan 0.000 0.415 66 G N -0.343 108.430 108.800 -0.045 0.000 2.432 66 G HA2 -0.189 3.768 3.960 -0.006 0.000 0.219 66 G HA3 -0.189 3.768 3.960 -0.006 0.000 0.219 66 G C 1.266 176.173 174.900 0.013 0.000 1.135 66 G CA 0.680 45.779 45.100 -0.002 0.000 0.767 66 G HN 0.260 nan 8.290 nan 0.000 0.550 67 L N -1.044 120.109 121.223 -0.117 0.000 2.072 67 L HA -0.014 4.322 4.340 -0.006 0.000 0.205 67 L C 2.642 179.553 176.870 0.068 0.000 1.079 67 L CA 0.819 55.609 54.840 -0.083 0.000 0.752 67 L CB -0.555 41.361 42.059 -0.238 0.000 0.906 67 L HN 0.251 nan 8.230 nan 0.000 0.436 68 Y N 0.154 120.471 120.300 0.027 0.000 2.081 68 Y HA -0.258 4.288 4.550 -0.006 0.000 0.280 68 Y C 2.687 178.779 175.900 0.319 0.000 1.163 68 Y CA 0.679 58.806 58.100 0.045 0.000 1.135 68 Y CB -0.890 37.567 38.460 -0.006 0.000 0.970 68 Y HN 0.204 nan 8.280 nan 0.000 0.498 69 G N -0.082 108.964 108.800 0.410 0.000 2.446 69 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.217 69 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.217 69 G C 1.492 176.576 174.900 0.307 0.000 1.168 69 G CA 1.053 46.348 45.100 0.326 0.000 0.771 69 G HN 0.442 nan 8.290 nan 0.000 0.551 70 F N 1.246 121.288 119.950 0.153 0.000 2.095 70 F HA -0.119 4.405 4.527 -0.005 0.000 0.298 70 F C 2.720 178.648 175.800 0.214 0.000 1.104 70 F CA 1.674 59.750 58.000 0.127 0.000 1.232 70 F CB -0.349 38.679 39.000 0.047 0.000 0.987 70 F HN 0.012 nan 8.300 nan 0.000 0.475 71 V N 0.774 120.903 119.914 0.359 0.000 2.287 71 V HA -0.332 3.784 4.120 -0.006 0.000 0.248 71 V C 2.481 178.778 176.094 0.338 0.000 1.053 71 V CA 1.686 64.202 62.300 0.361 0.000 1.027 71 V CB -0.709 31.425 31.823 0.518 0.000 0.646 71 V HN 0.341 nan 8.190 nan 0.000 0.447 72 I N 0.555 121.354 120.570 0.382 0.000 2.208 72 I HA -0.239 3.927 4.170 -0.006 0.000 0.245 72 I C 2.703 178.887 176.117 0.111 0.000 1.097 72 I CA 1.993 63.430 61.300 0.228 0.000 1.363 72 I CB -1.658 36.478 38.000 0.226 0.000 1.051 72 I HN 0.320 nan 8.210 nan 0.000 0.413 73 A N 0.320 123.184 122.820 0.073 0.000 1.883 73 A HA -0.274 4.042 4.320 -0.006 0.000 0.217 73 A C 2.318 179.874 177.584 -0.047 0.000 1.186 73 A CA 1.564 53.594 52.037 -0.011 0.000 0.624 73 A CB -1.133 17.836 19.000 -0.052 0.000 0.822 73 A HN 0.373 nan 8.150 nan 0.000 0.444 74 F N 0.258 120.050 119.950 -0.262 0.000 2.186 74 F HA -0.072 4.451 4.527 -0.006 0.000 0.299 74 F C 1.875 177.670 175.800 -0.008 0.000 1.090 74 F CA 1.429 59.310 58.000 -0.198 0.000 1.307 74 F CB -0.174 38.611 39.000 -0.358 0.000 1.019 74 F HN 0.132 nan 8.300 nan 0.000 0.489 75 L N -0.340 120.914 121.223 0.052 0.000 2.093 75 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 75 L C 2.358 179.148 176.870 -0.133 0.000 1.085 75 L CA 1.196 56.017 54.840 -0.032 0.000 0.755 75 L CB -0.577 41.476 42.059 -0.010 0.000 0.904 75 L HN 0.139 nan 8.230 nan 0.000 0.435 76 I N -1.164 119.328 120.570 -0.129 0.000 2.179 76 I HA -0.326 3.841 4.170 -0.006 0.000 0.242 76 I C 2.448 178.347 176.117 -0.363 0.000 1.088 76 I CA 1.328 62.450 61.300 -0.297 0.000 1.357 76 I CB -0.342 37.487 38.000 -0.286 0.000 1.051 76 I HN 0.138 nan 8.210 nan 0.000 0.409 77 F N 2.518 122.220 119.950 -0.413 0.000 2.069 77 F HA -0.234 4.289 4.527 -0.006 0.000 0.298 77 F C 2.242 177.783 175.800 -0.431 0.000 1.113 77 F CA 1.918 59.664 58.000 -0.423 0.000 1.214 77 F CB -0.382 38.346 39.000 -0.453 0.000 0.978 77 F HN 0.060 nan 8.300 nan 0.000 0.474 78 I N -1.267 118.976 120.570 -0.545 0.000 3.241 78 I HA -0.045 4.121 4.170 -0.006 0.000 0.280 78 I C 0.372 176.268 176.117 -0.368 0.000 1.320 78 I CA 1.196 62.184 61.300 -0.520 0.000 1.413 78 I CB -0.847 36.912 38.000 -0.402 0.000 1.060 78 I HN 0.155 nan 8.210 nan 0.000 0.500 79 N N 0.071 118.554 118.700 -0.361 0.000 2.170 79 N HA 0.315 5.051 4.740 -0.006 0.000 0.222 79 N C 1.318 176.667 175.510 -0.268 0.000 1.218 79 N CA -0.169 52.743 53.050 -0.229 0.000 0.889 79 N CB 0.562 38.996 38.487 -0.087 0.000 1.083 79 N HN 0.252 nan 8.380 nan 0.000 0.520 80 L N 0.081 121.062 121.223 -0.404 0.000 1.976 80 L HA 0.050 4.387 4.340 -0.006 0.000 0.209 80 L C 1.331 178.079 176.870 -0.203 0.000 1.071 80 L CA 1.216 55.848 54.840 -0.346 0.000 0.746 80 L CB -0.975 40.842 42.059 -0.404 0.000 0.890 80 L HN 0.310 nan 8.230 nan 0.000 0.432 81 G N -0.607 108.064 108.800 -0.215 0.000 2.804 81 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.230 81 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.230 81 G C 0.585 175.416 174.900 -0.115 0.000 1.386 81 G CA 0.094 45.111 45.100 -0.139 0.000 0.875 81 G HN 0.407 nan 8.290 nan 0.000 0.557 82 S N -1.008 114.645 115.700 -0.078 0.000 2.492 82 S HA 0.284 4.750 4.470 -0.006 0.000 0.218 82 S C 0.549 175.122 174.600 -0.044 0.000 1.016 82 S CA 1.326 59.489 58.200 -0.061 0.000 0.916 82 S CB 0.407 63.578 63.200 -0.049 0.000 0.791 82 S HN 1.069 nan 8.310 nan 0.000 0.513 83 D N 0.157 120.535 120.400 -0.035 0.000 2.575 83 D HA 0.578 5.215 4.640 -0.006 0.000 0.236 83 D C -1.347 174.950 176.300 -0.006 0.000 1.075 83 D CA -0.517 53.470 54.000 -0.023 0.000 0.860 83 D CB 2.055 42.843 40.800 -0.020 0.000 1.475 83 D HN 0.215 nan 8.370 nan 0.000 0.474 84 M N 2.227 121.831 119.600 0.007 0.000 2.325 84 M HA 0.165 4.641 4.480 -0.006 0.000 0.285 84 M C -0.849 175.477 176.300 0.044 0.000 1.119 84 M CA -0.483 54.842 55.300 0.042 0.000 0.959 84 M CB 1.974 34.619 32.600 0.076 0.000 1.737 84 M HN 0.483 nan 8.290 nan 0.000 0.486 85 S N 2.237 117.963 115.700 0.043 0.000 2.593 85 S HA 0.286 4.753 4.470 -0.006 0.000 0.269 85 S C 0.805 175.448 174.600 0.071 0.000 1.334 85 S CA -0.772 57.449 58.200 0.035 0.000 1.015 85 S CB 1.261 64.467 63.200 0.009 0.000 0.912 85 S HN 0.597 nan 8.310 nan 0.000 0.541 86 V N 2.159 122.113 119.914 0.068 0.000 2.358 86 V HA -0.132 3.984 4.120 -0.006 0.000 0.246 86 V C 2.531 178.617 176.094 -0.013 0.000 1.047 86 V CA 1.672 64.027 62.300 0.092 0.000 1.035 86 V CB -0.888 30.987 31.823 0.087 0.000 0.658 86 V HN 0.812 nan 8.190 nan 0.000 0.452 87 V N -0.266 119.628 119.914 -0.034 0.000 2.282 87 V HA -0.397 3.720 4.120 -0.006 0.000 0.249 87 V C 2.417 178.468 176.094 -0.071 0.000 1.057 87 V CA 2.634 64.893 62.300 -0.068 0.000 1.032 87 V CB -0.646 31.141 31.823 -0.060 0.000 0.645 87 V HN 0.621 nan 8.190 nan 0.000 0.447 88 Q N -0.293 119.485 119.800 -0.037 0.000 2.046 88 Q HA -0.135 4.201 4.340 -0.006 0.000 0.200 88 Q C 2.301 178.326 176.000 0.042 0.000 0.975 88 Q CA 1.821 57.587 55.803 -0.062 0.000 0.836 88 Q CB -0.510 28.220 28.738 -0.014 0.000 0.896 88 Q HN 0.663 nan 8.270 nan 0.000 0.428 89 G N 1.257 110.169 108.800 0.187 0.000 2.476 89 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.218 89 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.218 89 G C 1.381 176.419 174.900 0.231 0.000 1.164 89 G CA 1.033 46.336 45.100 0.338 0.000 0.768 89 G HN 0.334 nan 8.290 nan 0.000 0.560 90 L N 0.374 121.588 121.223 -0.015 0.000 2.083 90 L HA -0.100 4.236 4.340 -0.006 0.000 0.209 90 L C 2.773 179.608 176.870 -0.058 0.000 1.083 90 L CA 0.869 55.625 54.840 -0.140 0.000 0.752 90 L CB -0.456 41.431 42.059 -0.287 0.000 0.899 90 L HN 0.142 nan 8.230 nan 0.000 0.433 91 N N 0.123 118.764 118.700 -0.099 0.000 2.104 91 N HA -0.189 4.548 4.740 -0.006 0.000 0.190 91 N C 1.811 177.244 175.510 -0.129 0.000 1.024 91 N CA 1.547 54.498 53.050 -0.164 0.000 0.853 91 N CB -0.469 37.843 38.487 -0.293 0.000 1.008 91 N HN 0.256 nan 8.380 nan 0.000 0.424 92 F N 0.555 120.506 119.950 0.002 0.000 2.134 92 F HA -0.135 4.388 4.527 -0.006 0.000 0.299 92 F C 2.206 178.034 175.800 0.046 0.000 1.097 92 F CA 0.268 58.278 58.000 0.016 0.000 1.264 92 F CB -0.280 38.736 39.000 0.026 0.000 1.001 92 F HN 0.023 nan 8.300 nan 0.000 0.479 93 L N 0.638 122.012 121.223 0.252 0.000 2.012 93 L HA -0.106 4.230 4.340 -0.006 0.000 0.210 93 L C 2.442 179.399 176.870 0.144 0.000 1.073 93 L CA 2.216 57.176 54.840 0.201 0.000 0.748 93 L CB -1.514 40.660 42.059 0.193 0.000 0.891 93 L HN 0.113 nan 8.230 nan 0.000 0.431 94 G N -1.186 107.663 108.800 0.082 0.000 2.421 94 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.216 94 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.216 94 G C 1.637 176.579 174.900 0.069 0.000 1.171 94 G CA 0.976 46.108 45.100 0.054 0.000 0.775 94 G HN 0.664 nan 8.290 nan 0.000 0.543 95 A N 1.167 124.023 122.820 0.059 0.000 1.997 95 A HA -0.125 4.191 4.320 -0.006 0.000 0.221 95 A C 2.707 180.353 177.584 0.103 0.000 1.172 95 A CA 2.872 54.946 52.037 0.062 0.000 0.645 95 A CB -0.710 18.327 19.000 0.061 0.000 0.813 95 A HN 0.873 nan 8.150 nan 0.000 0.454 96 S N -0.554 115.231 115.700 0.141 0.000 2.461 96 S HA 0.060 4.526 4.470 -0.006 0.000 0.228 96 S C 1.805 176.506 174.600 0.168 0.000 1.005 96 S CA 0.887 59.179 58.200 0.154 0.000 0.942 96 S CB -0.590 62.711 63.200 0.167 0.000 0.776 96 S HN 0.474 nan 8.310 nan 0.000 0.514 97 L N 1.375 122.710 121.223 0.187 0.000 2.017 97 L HA 0.009 4.345 4.340 -0.006 0.000 0.208 97 L C -0.500 176.539 176.870 0.282 0.000 1.073 97 L CA 1.308 56.312 54.840 0.274 0.000 0.745 97 L CB -1.972 40.233 42.059 0.244 0.000 0.894 97 L HN 0.255 nan 8.230 nan 0.000 0.432 98 P HA -0.229 nan 4.420 nan 0.000 0.213 98 P C 1.777 179.202 177.300 0.208 0.000 1.170 98 P CA 1.448 64.659 63.100 0.186 0.000 0.902 98 P CB 0.018 31.793 31.700 0.126 0.000 0.789 99 I N -0.522 120.163 120.570 0.192 0.000 2.286 99 I HA -0.170 3.997 4.170 -0.006 0.000 0.248 99 I C 2.030 178.258 176.117 0.185 0.000 1.115 99 I CA 1.068 62.505 61.300 0.228 0.000 1.392 99 I CB -1.354 36.819 38.000 0.288 0.000 1.065 99 I HN -0.168 nan 8.210 nan 0.000 0.418 100 A N -0.044 122.840 122.820 0.106 0.000 1.873 100 A HA -0.243 4.074 4.320 -0.006 0.000 0.218 100 A C 2.148 179.576 177.584 -0.261 0.000 1.193 100 A CA 2.372 54.348 52.037 -0.102 0.000 0.629 100 A CB -1.210 17.614 19.000 -0.294 0.000 0.826 100 A HN 0.454 nan 8.150 nan 0.000 0.447 101 F N -0.177 119.877 119.950 0.173 0.000 2.505 101 F HA 0.002 4.526 4.527 -0.006 0.000 0.289 101 F C 2.831 178.837 175.800 0.344 0.000 1.101 101 F CA 1.244 59.381 58.000 0.229 0.000 1.446 101 F CB -0.445 38.645 39.000 0.150 0.000 1.123 101 F HN 0.322 nan 8.300 nan 0.000 0.564 102 T N -2.146 112.640 114.554 0.387 0.000 2.821 102 T HA -0.064 4.282 4.350 -0.006 0.000 0.267 102 T C 2.356 177.244 174.700 0.314 0.000 1.046 102 T CA 1.217 63.519 62.100 0.336 0.000 1.139 102 T CB -1.172 67.859 68.868 0.272 0.000 0.871 102 T HN 0.270 nan 8.240 nan 0.000 0.454 103 G N 1.902 110.860 108.800 0.263 0.000 2.459 103 G HA2 -0.131 3.826 3.960 -0.006 0.000 0.217 103 G HA3 -0.131 3.826 3.960 -0.006 0.000 0.217 103 G C 1.433 176.433 174.900 0.166 0.000 1.183 103 G CA 1.068 46.301 45.100 0.221 0.000 0.776 103 G HN 0.472 nan 8.290 nan 0.000 0.552 104 L N -0.146 121.156 121.223 0.131 0.000 1.956 104 L HA 0.025 4.361 4.340 -0.006 0.000 0.216 104 L C 2.642 179.480 176.870 -0.054 0.000 1.073 104 L CA 1.877 56.714 54.840 -0.005 0.000 0.762 104 L CB -0.878 41.121 42.059 -0.100 0.000 0.889 104 L HN 0.227 nan 8.230 nan 0.000 0.433 105 F N -0.262 119.782 119.950 0.157 0.000 2.163 105 F HA -0.137 4.386 4.527 -0.006 0.000 0.297 105 F C 2.806 178.676 175.800 0.116 0.000 1.094 105 F CA 1.357 59.434 58.000 0.129 0.000 1.290 105 F CB -1.028 38.044 39.000 0.121 0.000 1.017 105 F HN 0.307 nan 8.300 nan 0.000 0.483 106 S N -0.028 115.857 115.700 0.308 0.000 2.368 106 S HA -0.089 4.377 4.470 -0.006 0.000 0.224 106 S C 2.434 177.139 174.600 0.174 0.000 1.029 106 S CA 1.031 59.377 58.200 0.245 0.000 0.988 106 S CB -1.489 61.880 63.200 0.280 0.000 0.838 106 S HN 0.347 nan 8.310 nan 0.000 0.462 107 G N 2.292 111.177 108.800 0.141 0.000 2.529 107 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.219 107 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.219 107 G C 1.415 176.352 174.900 0.063 0.000 1.177 107 G CA 1.234 46.384 45.100 0.084 0.000 0.773 107 G HN 0.567 nan 8.290 nan 0.000 0.573 108 I N 1.425 122.026 120.570 0.052 0.000 2.127 108 I HA -0.206 3.960 4.170 -0.006 0.000 0.241 108 I C 3.330 179.490 176.117 0.071 0.000 1.075 108 I CA 1.192 62.518 61.300 0.043 0.000 1.334 108 I CB -0.297 37.713 38.000 0.017 0.000 1.040 108 I HN 0.256 nan 8.210 nan 0.000 0.405 109 A N -0.198 122.686 122.820 0.107 0.000 1.902 109 A HA -0.296 4.020 4.320 -0.006 0.000 0.217 109 A C 2.310 179.950 177.584 0.093 0.000 1.181 109 A CA 1.930 54.030 52.037 0.104 0.000 0.623 109 A CB -0.734 18.342 19.000 0.127 0.000 0.818 109 A HN 0.522 nan 8.150 nan 0.000 0.443 110 Q N -0.805 119.056 119.800 0.103 0.000 2.119 110 Q HA -0.093 4.243 4.340 -0.006 0.000 0.201 110 Q C 2.064 178.104 176.000 0.066 0.000 0.972 110 Q CA 1.394 57.253 55.803 0.093 0.000 0.847 110 Q CB -0.476 28.321 28.738 0.098 0.000 0.903 110 Q HN 0.614 nan 8.270 nan 0.000 0.433 111 G N 0.830 109.662 108.800 0.053 0.000 2.440 111 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.218 111 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.218 111 G C 1.270 176.192 174.900 0.036 0.000 1.154 111 G CA 0.894 46.015 45.100 0.036 0.000 0.767 111 G HN 0.287 nan 8.290 nan 0.000 0.552 112 K N -0.124 120.300 120.400 0.041 0.000 2.057 112 K HA -0.024 4.292 4.320 -0.006 0.000 0.207 112 K C 2.567 179.188 176.600 0.035 0.000 1.049 112 K CA 1.168 57.476 56.287 0.034 0.000 0.931 112 K CB -0.208 32.313 32.500 0.034 0.000 0.714 112 K HN 0.245 nan 8.250 nan 0.000 0.440 113 V N 1.104 121.046 119.914 0.047 0.000 2.379 113 V HA -0.204 3.912 4.120 -0.006 0.000 0.245 113 V C 2.323 178.459 176.094 0.070 0.000 1.044 113 V CA 1.905 64.238 62.300 0.056 0.000 1.036 113 V CB -0.726 31.147 31.823 0.083 0.000 0.664 113 V HN 0.333 nan 8.190 nan 0.000 0.453 114 A N 0.450 123.307 122.820 0.062 0.000 1.883 114 A HA -0.154 4.162 4.320 -0.006 0.000 0.217 114 A C 2.482 180.091 177.584 0.042 0.000 1.186 114 A CA 2.278 54.346 52.037 0.052 0.000 0.624 114 A CB -0.973 18.047 19.000 0.034 0.000 0.822 114 A HN 0.580 nan 8.150 nan 0.000 0.444 115 A N -0.091 122.749 122.820 0.034 0.000 1.892 115 A HA 0.018 4.334 4.320 -0.006 0.000 0.218 115 A C 2.523 180.126 177.584 0.032 0.000 1.188 115 A CA 2.620 54.675 52.037 0.029 0.000 0.631 115 A CB -1.135 17.880 19.000 0.024 0.000 0.822 115 A HN 1.205 nan 8.150 nan 0.000 0.447 116 A N -0.736 122.104 122.820 0.034 0.000 1.933 116 A HA 0.155 4.471 4.320 -0.006 0.000 0.218 116 A C 2.419 180.037 177.584 0.056 0.000 1.175 116 A CA 1.843 53.899 52.037 0.032 0.000 0.628 116 A CB -1.383 17.625 19.000 0.013 0.000 0.814 116 A HN 0.816 nan 8.150 nan 0.000 0.444 117 G N 0.378 109.225 108.800 0.079 0.000 2.442 117 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.219 117 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.219 117 G C 1.380 176.321 174.900 0.067 0.000 1.141 117 G CA 1.116 46.275 45.100 0.099 0.000 0.763 117 G HN 0.375 nan 8.290 nan 0.000 0.554 118 I N 0.697 121.295 120.570 0.047 0.000 2.236 118 I HA -0.190 3.977 4.170 -0.006 0.000 0.249 118 I C 2.751 178.893 176.117 0.041 0.000 1.102 118 I CA 1.248 62.571 61.300 0.038 0.000 1.365 118 I CB -0.840 37.179 38.000 0.031 0.000 1.051 118 I HN 0.235 nan 8.210 nan 0.000 0.420 119 Q N 0.104 119.930 119.800 0.043 0.000 2.230 119 Q HA -0.028 4.308 4.340 -0.006 0.000 0.202 119 Q C 2.376 178.406 176.000 0.050 0.000 0.963 119 Q CA 0.943 56.770 55.803 0.040 0.000 0.866 119 Q CB -0.006 28.751 28.738 0.032 0.000 0.931 119 Q HN 0.552 nan 8.270 nan 0.000 0.452 120 I N 0.196 120.805 120.570 0.066 0.000 2.179 120 I HA -0.290 3.876 4.170 -0.006 0.000 0.242 120 I C 2.196 178.357 176.117 0.073 0.000 1.088 120 I CA 0.620 61.968 61.300 0.081 0.000 1.357 120 I CB -0.312 37.756 38.000 0.113 0.000 1.051 120 I HN 0.163 nan 8.210 nan 0.000 0.409 121 L N 1.246 122.505 121.223 0.061 0.000 2.042 121 L HA -0.198 4.139 4.340 -0.006 0.000 0.210 121 L C 2.574 179.471 176.870 0.045 0.000 1.076 121 L CA 2.179 57.047 54.840 0.048 0.000 0.749 121 L CB -0.896 41.184 42.059 0.035 0.000 0.893 121 L HN 0.218 nan 8.230 nan 0.000 0.432 122 A N -1.016 121.830 122.820 0.043 0.000 1.877 122 A HA -0.179 4.137 4.320 -0.006 0.000 0.216 122 A C 2.280 179.888 177.584 0.039 0.000 1.186 122 A CA 1.821 53.881 52.037 0.038 0.000 0.620 122 A CB -0.361 18.660 19.000 0.034 0.000 0.822 122 A HN 0.407 nan 8.150 nan 0.000 0.443 123 K N -1.100 119.326 120.400 0.044 0.000 2.242 123 K HA 0.110 4.426 4.320 -0.006 0.000 0.200 123 K C -0.097 176.538 176.600 0.060 0.000 1.050 123 K CA 0.600 56.914 56.287 0.044 0.000 0.981 123 K CB 0.339 32.862 32.500 0.038 0.000 0.795 123 K HN 0.217 nan 8.250 nan 0.000 0.477 124 K N 1.179 121.627 120.400 0.080 0.000 3.029 124 K HA 0.196 4.513 4.320 -0.006 0.000 0.169 124 K C -2.338 174.335 176.600 0.122 0.000 1.090 124 K CA -1.292 55.073 56.287 0.130 0.000 0.883 124 K CB 1.654 34.258 32.500 0.174 0.000 1.080 124 K HN -0.132 nan 8.250 nan 0.000 0.613 125 P HA -0.144 nan 4.420 nan 0.000 0.221 125 P C 0.519 177.822 177.300 0.005 0.000 1.145 125 P CA 1.120 64.242 63.100 0.037 0.000 0.795 125 P CB 0.410 32.124 31.700 0.023 0.000 0.775 126 E N -1.322 118.861 120.200 -0.027 0.000 2.478 126 E HA -0.103 4.243 4.350 -0.006 0.000 0.198 126 E C 0.992 177.417 176.600 -0.292 0.000 1.046 126 E CA 0.458 56.764 56.400 -0.156 0.000 0.870 126 E CB -0.269 29.311 29.700 -0.200 0.000 0.818 126 E HN 0.542 nan 8.360 nan 0.000 0.527 127 H N -1.133 117.934 119.070 -0.005 0.000 2.581 127 H HA 0.313 4.866 4.556 -0.006 0.000 0.275 127 H C 1.497 176.813 175.328 -0.020 0.000 1.126 127 H CA 0.291 56.331 56.048 -0.013 0.000 1.097 127 H CB 0.721 30.483 29.762 0.001 0.000 1.626 127 H HN 0.128 nan 8.280 nan 0.000 0.565 128 A N 0.695 123.547 122.820 0.053 0.000 1.948 128 A HA -0.182 4.134 4.320 -0.006 0.000 0.220 128 A C 2.391 179.974 177.584 -0.003 0.000 1.177 128 A CA 2.063 54.117 52.037 0.028 0.000 0.636 128 A CB -0.732 18.271 19.000 0.006 0.000 0.815 128 A HN 0.282 nan 8.150 nan 0.000 0.449 129 T N 0.129 114.668 114.554 -0.025 0.000 2.721 129 T HA -0.219 4.127 4.350 -0.006 0.000 0.268 129 T C 1.843 176.483 174.700 -0.100 0.000 1.038 129 T CA 1.909 63.977 62.100 -0.054 0.000 1.145 129 T CB -0.273 68.562 68.868 -0.055 0.000 0.858 129 T HN 0.619 nan 8.240 nan 0.000 0.459 130 K N 0.481 120.816 120.400 -0.108 0.000 2.032 130 K HA -0.062 4.254 4.320 -0.006 0.000 0.209 130 K C 2.700 179.077 176.600 -0.372 0.000 1.048 130 K CA 1.309 57.419 56.287 -0.294 0.000 0.927 130 K CB -0.602 31.776 32.500 -0.204 0.000 0.712 130 K HN 0.408 nan 8.250 nan 0.000 0.441 131 G N 1.605 110.368 108.800 -0.061 0.000 2.440 131 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.218 131 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.218 131 G C 1.522 176.454 174.900 0.053 0.000 1.154 131 G CA 0.887 46.049 45.100 0.102 0.000 0.767 131 G HN 0.153 nan 8.290 nan 0.000 0.552 132 I N 0.483 121.044 120.570 -0.015 0.000 2.163 132 I HA -0.176 3.990 4.170 -0.006 0.000 0.243 132 I C 2.687 178.789 176.117 -0.025 0.000 1.085 132 I CA 0.939 62.230 61.300 -0.015 0.000 1.347 132 I CB -0.221 37.758 38.000 -0.034 0.000 1.044 132 I HN 0.153 nan 8.210 nan 0.000 0.408 133 I N 0.059 120.565 120.570 -0.107 0.000 2.179 133 I HA -0.317 3.850 4.170 -0.006 0.000 0.242 133 I C 2.404 178.507 176.117 -0.024 0.000 1.088 133 I CA 1.734 62.964 61.300 -0.117 0.000 1.357 133 I CB -0.421 37.450 38.000 -0.214 0.000 1.051 133 I HN 0.094 nan 8.210 nan 0.000 0.409 134 F N 0.771 120.736 119.950 0.026 0.000 2.091 134 F HA -0.317 4.206 4.527 -0.007 0.000 0.299 134 F C 2.681 178.504 175.800 0.040 0.000 1.103 134 F CA 0.988 59.008 58.000 0.032 0.000 1.228 134 F CB -0.489 38.528 39.000 0.028 0.000 0.984 134 F HN 0.061 nan 8.300 nan 0.000 0.477 135 A N 0.102 123.059 122.820 0.228 0.000 1.898 135 A HA -0.089 4.227 4.320 -0.006 0.000 0.216 135 A C 2.314 179.965 177.584 0.111 0.000 1.181 135 A CA 1.492 53.616 52.037 0.144 0.000 0.620 135 A CB -1.194 17.866 19.000 0.101 0.000 0.819 135 A HN 0.333 nan 8.150 nan 0.000 0.442 136 A N -0.777 122.091 122.820 0.081 0.000 1.978 136 A HA -0.153 4.163 4.320 -0.006 0.000 0.220 136 A C 2.068 179.692 177.584 0.066 0.000 1.170 136 A CA 1.922 53.992 52.037 0.054 0.000 0.636 136 A CB -0.502 18.510 19.000 0.020 0.000 0.810 136 A HN 0.435 nan 8.150 nan 0.000 0.448 137 M N -0.421 119.241 119.600 0.103 0.000 2.279 137 M HA -0.081 4.395 4.480 -0.006 0.000 0.264 137 M C 1.987 178.380 176.300 0.156 0.000 1.062 137 M CA 1.094 56.465 55.300 0.117 0.000 1.099 137 M CB -1.236 31.464 32.600 0.168 0.000 1.394 137 M HN 0.257 nan 8.290 nan 0.000 0.426 138 V N -0.331 119.694 119.914 0.184 0.000 2.719 138 V HA -0.165 3.951 4.120 -0.006 0.000 0.252 138 V C 2.289 178.509 176.094 0.210 0.000 1.065 138 V CA 1.382 63.843 62.300 0.268 0.000 1.086 138 V CB -0.768 31.180 31.823 0.209 0.000 0.700 138 V HN 0.328 nan 8.190 nan 0.000 0.467 139 E N 1.154 121.416 120.200 0.103 0.000 2.130 139 E HA -0.233 4.114 4.350 -0.006 0.000 0.196 139 E C 2.124 178.704 176.600 -0.034 0.000 0.998 139 E CA 2.086 58.530 56.400 0.073 0.000 0.806 139 E CB -0.572 29.163 29.700 0.058 0.000 0.738 139 E HN 0.627 nan 8.360 nan 0.000 0.459 140 T N -0.363 114.048 114.554 -0.237 0.000 2.680 140 T HA -0.244 4.102 4.350 -0.006 0.000 0.268 140 T C 1.404 175.770 174.700 -0.556 0.000 1.033 140 T CA 1.969 63.757 62.100 -0.520 0.000 1.152 140 T CB -0.586 67.743 68.868 -0.899 0.000 0.859 140 T HN 0.364 nan 8.240 nan 0.000 0.452 141 Y N 0.981 121.329 120.300 0.081 0.000 2.337 141 Y HA 0.293 4.839 4.550 -0.006 0.000 0.293 141 Y C 2.718 178.683 175.900 0.109 0.000 1.123 141 Y CA 0.224 58.377 58.100 0.087 0.000 1.201 141 Y CB -0.589 37.926 38.460 0.091 0.000 1.011 141 Y HN 0.193 nan 8.280 nan 0.000 0.545 142 A N 0.733 123.670 122.820 0.194 0.000 1.877 142 A HA -0.153 4.163 4.320 -0.006 0.000 0.216 142 A C 2.162 179.760 177.584 0.023 0.000 1.186 142 A CA 1.694 53.850 52.037 0.198 0.000 0.620 142 A CB -1.033 18.161 19.000 0.323 0.000 0.822 142 A HN 0.457 nan 8.150 nan 0.000 0.443 143 I N -0.183 120.328 120.570 -0.097 0.000 2.163 143 I HA -0.288 3.878 4.170 -0.006 0.000 0.243 143 I C 2.410 178.502 176.117 -0.041 0.000 1.085 143 I CA 1.257 62.435 61.300 -0.205 0.000 1.347 143 I CB -0.376 37.522 38.000 -0.170 0.000 1.044 143 I HN 0.300 nan 8.210 nan 0.000 0.408 144 L N 0.300 121.512 121.223 -0.019 0.000 2.042 144 L HA -0.167 4.169 4.340 -0.006 0.000 0.210 144 L C 2.706 179.621 176.870 0.076 0.000 1.076 144 L CA 1.640 56.498 54.840 0.030 0.000 0.749 144 L CB -1.286 40.803 42.059 0.050 0.000 0.893 144 L HN 0.354 nan 8.230 nan 0.000 0.432 145 G N -0.279 108.592 108.800 0.117 0.000 2.440 145 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.218 145 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.218 145 G C 1.485 176.473 174.900 0.146 0.000 1.154 145 G CA 0.715 45.903 45.100 0.147 0.000 0.767 145 G HN 0.310 nan 8.290 nan 0.000 0.552 146 F N 1.250 121.179 119.950 -0.035 0.000 2.102 146 F HA -0.074 4.450 4.527 -0.006 0.000 0.298 146 F C 2.684 178.499 175.800 0.025 0.000 1.105 146 F CA 1.434 59.405 58.000 -0.048 0.000 1.239 146 F CB -0.323 38.478 39.000 -0.332 0.000 0.991 146 F HN 0.004 nan 8.300 nan 0.000 0.474 147 V N 0.726 120.628 119.914 -0.020 0.000 2.343 147 V HA -0.315 3.801 4.120 -0.006 0.000 0.247 147 V C 2.483 178.555 176.094 -0.037 0.000 1.051 147 V CA 1.591 63.843 62.300 -0.081 0.000 1.036 147 V CB -0.658 31.157 31.823 -0.013 0.000 0.654 147 V HN 0.326 nan 8.190 nan 0.000 0.451 148 I N -0.116 120.453 120.570 -0.002 0.000 2.179 148 I HA -0.172 3.995 4.170 -0.006 0.000 0.242 148 I C 2.624 178.742 176.117 0.003 0.000 1.088 148 I CA 1.556 62.865 61.300 0.015 0.000 1.357 148 I CB -1.344 36.677 38.000 0.035 0.000 1.051 148 I HN 0.277 nan 8.210 nan 0.000 0.409 149 S N 0.715 116.410 115.700 -0.009 0.000 2.359 149 S HA -0.223 4.244 4.470 -0.006 0.000 0.224 149 S C 1.971 176.528 174.600 -0.071 0.000 1.035 149 S CA 1.428 59.618 58.200 -0.017 0.000 1.018 149 S CB -0.526 62.682 63.200 0.015 0.000 0.876 149 S HN 0.395 nan 8.310 nan 0.000 0.448 150 F N 2.057 121.809 119.950 -0.331 0.000 2.069 150 F HA -0.130 4.394 4.527 -0.006 0.000 0.298 150 F C 1.915 177.622 175.800 -0.156 0.000 1.113 150 F CA 1.409 59.212 58.000 -0.329 0.000 1.214 150 F CB -0.328 38.351 39.000 -0.536 0.000 0.978 150 F HN 0.113 nan 8.300 nan 0.000 0.474 151 L N -0.247 121.037 121.223 0.102 0.000 2.012 151 L HA -0.279 4.058 4.340 -0.006 0.000 0.210 151 L C 2.487 179.324 176.870 -0.056 0.000 1.073 151 L CA 1.386 56.253 54.840 0.045 0.000 0.748 151 L CB -0.854 41.237 42.059 0.052 0.000 0.891 151 L HN 0.244 nan 8.230 nan 0.000 0.431 152 L N -1.092 120.096 121.223 -0.057 0.000 2.083 152 L HA -0.189 4.147 4.340 -0.006 0.000 0.209 152 L C 2.490 179.286 176.870 -0.124 0.000 1.083 152 L CA 0.751 55.544 54.840 -0.079 0.000 0.752 152 L CB -0.416 41.616 42.059 -0.044 0.000 0.899 152 L HN 0.078 nan 8.230 nan 0.000 0.433 153 V N 0.106 119.951 119.914 -0.115 0.000 2.270 153 V HA -0.280 3.836 4.120 -0.006 0.000 0.245 153 V C 2.357 178.376 176.094 -0.124 0.000 1.043 153 V CA 1.569 63.833 62.300 -0.061 0.000 1.014 153 V CB -0.367 31.417 31.823 -0.064 0.000 0.645 153 V HN 0.352 nan 8.190 nan 0.000 0.447 154 L N 0.103 121.188 121.223 -0.231 0.000 2.187 154 L HA -0.180 4.157 4.340 -0.006 0.000 0.213 154 L C 2.115 178.903 176.870 -0.137 0.000 1.100 154 L CA 1.515 56.243 54.840 -0.187 0.000 0.765 154 L CB -0.589 41.346 42.059 -0.206 0.000 0.904 154 L HN 0.456 nan 8.230 nan 0.000 0.437 155 N N -0.343 118.265 118.700 -0.153 0.000 2.280 155 N HA 0.099 4.835 4.740 -0.006 0.000 0.192 155 N C 0.811 176.188 175.510 -0.222 0.000 1.109 155 N CA 0.025 52.987 53.050 -0.146 0.000 0.855 155 N CB 0.575 38.997 38.487 -0.109 0.000 0.974 155 N HN 0.191 nan 8.380 nan 0.000 0.482 156 A N 0.000 122.601 122.820 -0.366 0.000 2.254 156 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 156 A CA 0.000 51.666 52.037 -0.619 0.000 0.836 156 A CB 0.000 18.133 19.000 -1.445 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486